Atoms info

After settings section, our HTML resume will output cell coordinates, lattice vectors and a coordinates table with molecule atoms.

Initial geometry its readed from OUTCAR file using :<module cmlx:templateRef="position">, <module cmlx:templateRef="incar">, <module cmlx:templateRef="potcar"> and <module cmlx:templateRef="laticce">

Final geometry will be generated using the same modules than Initial geometry, but coordinates will come from last instance of <module cmlx:templateRef="calculated.position">

For every atom, we will output it's serial number, atom type, cartesian and fractional coordinates (in angstroms) , and basis used.

Example 70. Atomic coordinates - HTML example/s